2-ethoxy-6-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 536127
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: c1(c(c(OCC)ccc1)O)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: CCOc1cccc(c1O)CN(CC1CCN(CC1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C25H36N2O3/c1-4-30-24-7-5-6-22(25(24)28)19-26(2)18-21-13-16-27(17-14-21)15-12-20-8-10-23(29-3)11-9-20/h5-11,21,28H,4,12-19H2,1-3H3
• InChIKey: IHHXSMQLSYLJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 2-ethoxy-6-{[({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.213711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3751879
• LogD (pH = 7.4): 0.48438877
• Log P: 2.883332
• 摩尔折射率: 123.8933 cm^3
• 极化性: 48.079704 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.28
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7